Kinetics of the reaction of chloromethane with cyano radical

Abstract

Halocarbons play an important role in combustion and stratospheric chemistry and have been an active subject of many studies for a long time. The six reaction channels, between CH3Cl and CN, have been investigated at CCSD(T)/aug-cc-pVTZ//CASSCF(11,10)/6-311++g(2df,p) level of theory. Only two channels dominate noticeably in the temperature range of 298–1000 K. The calculated values of the rate constants to different temperatures are in good agreement with the available experiment data. This reaction has a rate constant of k = 3.50 × 10−10 T−0.5 exp(−7.50 kJ mol−1/RT) over the range 298–1000 K.